(2S)-2-[[(5S,6S)-5-[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid

Details

• Internal ID: b11599b7-4867-4f13-87c8-bab47f4f3669
• Taxonomy: Benzenoids > Naphthacenes > Tetracenequinones
• IUPAC Name: (2S)-2-[[(5S,6S)-5-[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)NC(CO)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)O)NC
• SMILES (Isomeric): C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)N[C@@H](CO)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)O)NC
• InChI: InChI=1S/C35H36N2O15/c1-10-5-16-22(28(43)19(10)33(47)37-17(9-38)34(48)49)21-14(27(42)32(16)52-35-31(46)30(45)24(36-3)11(2)51-35)8-15-23(29(21)44)26(41)13-6-12(50-4)7-18(39)20(13)25(15)40/h5-8,11,17,24,27,30-32,35-36,38-39,42-46H,9H2,1-4H3,(H,37,47)(H,48,49)/t11-,17+,24+,27+,30+,31-,32+,35+/m1/s1
• InChI Key: YLKHGLQUCDIHFA-RJBVGEQSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₃₆N₂O₁₅
• Molecular Weight: 724.70 g/mol
• Exact Mass: 724.21156845 g/mol
• Topological Polar Surface Area (TPSA): 282.00 Ų
• XlogP: -1.40

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.78%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.38%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	96.37%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.19%	99.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	94.99%	96.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.58%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.76%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	93.51%	91.07%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.06%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.17%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.96%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	89.61%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.01%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.76%	90.71%
CHEMBL4208	P20618	Proteasome component C5	86.97%	90.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	86.32%	81.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.21%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.74%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.76%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.05%	95.50%
CHEMBL226	P30542	Adenosine A1 receptor	82.23%	95.93%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.98%	97.36%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.79%	99.23%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.15%	96.90%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.55%	93.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588897
• LOTUS: LTS0134133
• wikiData: Q105350169